(1R,17R)-12-(4-methylphenyl)sulfonyl-20-oxa-12-azatricyclo[13.6.2.01,17]tricosa-15(23),18-dien-16-one

C28H39NO4S — CID 135035652

IUPAC(1R,17R)-12-(4-methylphenyl)sulfonyl-20-oxa-12-azatricyclo[13.6.2.01,17]tricosa-15(23),18-dien-16-one
SMILESCc1ccc(S(=O)(=O)N2CCCCCCCCCC[C@@]34CC=C(CC2)C(=O)[C@@H]3C=COC4)cc1
InChIInChI=1S/C28H39NO4S/c1-23-10-12-25(13-11-23)34(31,32)29-19-9-7-5-3-2-4-6-8-17-28-18-14-24(15-20-29)27(30)26(28)16-21-33-22-28/h10-14,16,21,26H,2-9,15,17-20,22H2,1H3/t26-,28-/m0/s1
InChIKeySVCSZDBHXHAKMQ-XCZPVHLTSA-N
MW485.69 g/mol
LogP5.95
Rot. Bonds2

About (1R,17R)-12-(4-methylphenyl)sulfonyl-20-oxa-12-azatricyclo[13.6.2.01,17]tricosa-15(23),18-dien-16-one

(1R,17R)-12-(4-methylphenyl)sulfonyl-20-oxa-12-azatricyclo[13.6.2.01,17]tricosa-15(23),18-dien-16-one (PubChem CID 135035652) has the molecular formula C28H39NO4S and a molecular weight of 485.69 g/mol. Its IUPAC name is (1R,17R)-12-(4-methylphenyl)sulfonyl-20-oxa-12-azatricyclo[13.6.2.01,17]tricosa-15(23),18-dien-16-one.

Molecular Properties

Compound Name(1R,17R)-12-(4-methylphenyl)sulfonyl-20-oxa-12-azatricyclo[13.6.2.01,17]tricosa-15(23),18-dien-16-one
PubChem CID135035652
Molecular FormulaC28H39NO4S
Molecular Weight485.69 g/mol
Exact Mass485.26
IUPAC Name(1R,17R)-12-(4-methylphenyl)sulfonyl-20-oxa-12-azatricyclo[13.6.2.01,17]tricosa-15(23),18-dien-16-one
SMILESCc1ccc(S(=O)(=O)N2CCCCCCCCCC[C@@]34CC=C(CC2)C(=O)[C@@H]3C=COC4)cc1
InChIInChI=1S/C28H39NO4S/c1-23-10-12-25(13-11-23)34(31,32)29-19-9-7-5-3-2-4-6-8-17-28-18-14-24(15-20-29)27(30)26(28)16-21-33-22-28/h10-14,16,21,26H,2-9,15,17-20,22H2,1H3/t26-,28-/m0/s1
InChIKeySVCSZDBHXHAKMQ-XCZPVHLTSA-N
XLogP5.95
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.69
LogP ≤ 55.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1R,17R)-12-(4-methylphenyl)sulfonyl-20-oxa-12-azatricyclo[13.6.2.01,17]tricosa-15(23),18-dien-16-one?
The IUPAC name of (1R,17R)-12-(4-methylphenyl)sulfonyl-20-oxa-12-azatricyclo[13.6.2.01,17]tricosa-15(23),18-dien-16-one (CID 135035652) is (1R,17R)-12-(4-methylphenyl)sulfonyl-20-oxa-12-azatricyclo[13.6.2.01,17]tricosa-15(23),18-dien-16-one.
What is the SMILES notation for (1R,17R)-12-(4-methylphenyl)sulfonyl-20-oxa-12-azatricyclo[13.6.2.01,17]tricosa-15(23),18-dien-16-one?
The canonical SMILES for (1R,17R)-12-(4-methylphenyl)sulfonyl-20-oxa-12-azatricyclo[13.6.2.01,17]tricosa-15(23),18-dien-16-one is Cc1ccc(S(=O)(=O)N2CCCCCCCCCC[C@@]34CC=C(CC2)C(=O)[C@@H]3C=COC4)cc1.
What is the InChIKey of (1R,17R)-12-(4-methylphenyl)sulfonyl-20-oxa-12-azatricyclo[13.6.2.01,17]tricosa-15(23),18-dien-16-one?
The InChIKey is SVCSZDBHXHAKMQ-XCZPVHLTSA-N. The full InChI is InChI=1S/C28H39NO4S/c1-23-10-12-25(13-11-23)34(31,32)29-19-9-7-5-3-2-4-6-8-17-28-18-14-24(15-20-29)27(30)26(28)16-21-33-22-28/h10-14,16,21,26H,2-9,15,17-20,22H2,1H3/t26-,28-/m0/s1.
What are the key properties of (1R,17R)-12-(4-methylphenyl)sulfonyl-20-oxa-12-azatricyclo[13.6.2.01,17]tricosa-15(23),18-dien-16-one?
(1R,17R)-12-(4-methylphenyl)sulfonyl-20-oxa-12-azatricyclo[13.6.2.01,17]tricosa-15(23),18-dien-16-one has a molecular weight of 485.69 g/mol, XLogP of 5.95, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,17R)-12-(4-methylphenyl)sulfonyl-20-oxa-12-azatricyclo[13.6.2.01,17]tricosa-15(23),18-dien-16-one is sourced from PubChem (CID 135035652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).